N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C25H23BrCl2N2O2 — CID 66536552

About N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 66536552) has the molecular formula C25H23BrCl2N2O2 and a molecular weight of 534.28 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• PubChem CID: 66536552
• Molecular Formula: C25H23BrCl2N2O2
• Molecular Weight: 534.28 g/mol
• Exact Mass: 532.03
• IUPAC Name: N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• SMILES: COc1ccc(Br)c(CNCCc2c[nH]c3ccccc23)c1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H23BrCl2N2O2/c1-31-24-10-9-20(26)18(25(24)32-15-19-21(27)6-4-7-22(19)28)14-29-12-11-16-13-30-23-8-3-2-5-17(16)23/h2-10,13,29-30H,11-12,14-15H2,1H3
• InChIKey: DXVZGNBNBUGQKB-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.28
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 66536552) is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

What is the SMILES notation for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The canonical SMILES for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is COc1ccc(Br)c(CNCCc2c[nH]c3ccccc23)c1OCc1c(Cl)cccc1Cl.

What is the InChIKey of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The InChIKey is DXVZGNBNBUGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O2/c1-31-24-10-9-20(26)18(25(24)32-15-19-21(27)6-4-7-22(19)28)14-29-12-11-16-13-30-23-8-3-2-5-17(16)23/h2-10,13,29-30H,11-12,14-15H2,1H3.

What are the key properties of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 534.28 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 66536552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).